REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3gjq_1_F DATA FIRST_RESID 7 DATA SEQUENCE WEHD VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 7 W HA 0.000 nan 4.660 nan 0.000 0.303 7 W C 0.000 176.474 176.519 -0.075 0.000 1.175 7 W CA 0.000 57.322 57.345 -0.038 0.000 1.226 7 W CB 0.000 29.437 29.460 -0.039 0.000 1.126 8 E N 0.089 120.394 120.200 0.175 0.000 2.316 8 E HA 0.408 4.758 4.350 0.001 0.000 0.258 8 E C -0.897 175.670 176.600 -0.056 0.000 0.952 8 E CA -0.740 55.620 56.400 -0.068 0.000 0.818 8 E CB 1.403 31.047 29.700 -0.092 0.000 1.260 8 E HN 0.056 nan 8.360 nan 0.000 0.416 9 H N -1.776 117.332 119.070 0.064 0.000 2.771 9 H HA 0.591 5.148 4.556 0.000 0.000 0.367 9 H C -1.081 174.267 175.328 0.034 0.000 1.172 9 H CA -1.022 55.052 56.048 0.043 0.000 1.186 9 H CB 0.991 30.773 29.762 0.034 0.000 1.790 9 H HN 0.166 nan 8.280 nan 0.000 0.556 10 D N 0.000 120.533 120.400 0.222 0.000 6.856 10 D HA 0.000 4.640 4.640 0.001 0.000 0.175 10 D CA 0.000 54.084 54.000 0.140 0.000 0.868 10 D CB 0.000 40.848 40.800 0.080 0.000 0.688 10 D HN 0.000 nan 8.370 nan 0.000 0.683